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CHEBI:167671 - SLM6071469

ChEBI IDCHEBI:167671
ChEBI NameSLM6071469
Stars
DefinitionA 1,2,4-oxadiazole that is substituted by 3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl and (2S)-1-carbamimidoylpyrrolidin-2-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of sphingosine kinase 2 (SphK2) with Ki of 89 nM.
Last Modified12 April 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC22H19F6N5O2
Net Charge0
Average Mass499.415
Monoisotopic Mass499.14429
SMILES[H][C@@]1(c2nc(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(C(F)(F)F)c3)no2)CCCN1C(=N)N
InChIInChI=1S/C22H19F6N5O2/c23-21(24,25)14-6-3-12(4-7-14)11-34-17-8-5-13(10-15(17)22(26,27)28)18-31-19(35-32-18)16-2-1-9-33(16)20(29)30/h3-8,10,16H,1-2,9,11H2,(H3,29,30)/t16-/m0/s1
InChIKeyQOYVZPSXPWIXAV-INIZCTEOSA-N
Roles Classification
Biological Role:
EC 2.7.1.91 (sphingosine kinase) inhibitor  An EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor that interferes with the action of sphinganine kinase (EC 2.7.1.91).
ChEBI Ontology
Outgoing Relation(s)
SLM6071469 (CHEBI:167671) has role EC 2.7.1.91 (sphingosine kinase) inhibitor (CHEBI:78760)
SLM6071469 (CHEBI:167671) is a (trifluoromethyl)benzenes (CHEBI:83565)
SLM6071469 (CHEBI:167671) is a 1,2,4-oxadiazole (CHEBI:46809)
SLM6071469 (CHEBI:167671) is a aromatic ether (CHEBI:35618)
SLM6071469 (CHEBI:167671) is a guanidines (CHEBI:24436)
SLM6071469 (CHEBI:167671) is a pyrrolidines (CHEBI:38260)
IUPAC Name 
(2S)-2-{3-[3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carboximidamide
Synonyms  Source
SLM-6071469ChEBI
(2S)-2-[3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamideChEBI
SLM 6071469ChEBI
(S)-2-(3-(3-(trifluoromethyl)-4-((4-(trifluoromethyl)benzyl)oxy)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamideChEBI
Manual XrefsDatabases
WO2017172989Patent
88298529ChemSpider
Citations